Anharmonic vibrational analysis of uracil by ab initio Hartree-Fock and density functional theory calculations

Academic Article


  • The molecular structure and vibrational spectra of uracil have been investigated by Hartree-Fock and density functional (B3LYP) methods with the 6-31G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by computations show good agreement with experimental data. Comparison of the experimental spectra with anharmonic vibrational frequencies indicates that B3LYP results are more accurate than the HF approach for the molecule. © 2008 Elsevier B.V. All rights reserved.
  • Authors

    Digital Object Identifier (doi)

    Author List

  • Rasheed T; Ahmad S; Afzal SM; Rahimullah K
  • Start Page

  • 18
  • End Page

  • 20
  • Volume

  • 895
  • Issue

  • 1-3